6850740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 30 31 31 32 32 32 33 33 33 10 18 30 25 33 7 8 10 11 6 7 9 34 10 12 13 35 36 9 37 38 39 40 41 42 43 44 45 46 47 48 49 15 16 17 21 50 51 19 52 20 53 19 20 54 55 29 56 23 24 28 26 57 27 58 26 27 59 60 31 61 62 63 64 65 66 32 67 68 69 70 71 72 73 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 7 8 10 11 3 1 5 6 7 9 34 3 1 28 22 61 31 67 32 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 6.6207 7.8894 1.403 8.416 8.6748 6.7013 7.9382 9.8149 10.0737 7.0433 8.1572 5.7196 6.2164 7.8894 7.8894 8.7554 7.0233 7.8894 8.7554 7.0233 8.7554 1.403 0.5369 2.269 1.403 0.5369 2.269 1.403 8.7554 7.0233 2.269 2.269 0.5369 8.6608 8.256 7.325 9.62 10.4089 10.6677 10.2687 7.5583 7.9967 8.756 5.6013 5.111 5.8379 6.7587 5.9159 5.6742 7.6773 7.2788 9.2923 6.4864 9.2923 6.4864 9.2923 0 2.8059 0 2.8059 0.866 9.2923 8.2184 6.7133 6.4864 7.3333 2.8059 2.889 2.269 1.649 0.2269 0 0.8469 9.1354 1.0369 4.0158 10.6338 11.5997 10.9814 12.5823 10.125 11.0909 10.0417 9.6678 10.7906 11.8561 4.0369 5.0369 3.5369 3.5369 2.0369 2.5369 2.5369 5.5369 7.0158 6.5158 6.5158 5.0158 5.5158 5.5158 8.0158 6.5369 0.5369 8.5158 9.5158 3.5158 10.9799 13.1147 12.6743 9.5364 9.9472 10.9131 11.6794 9.8283 9.069 9.5074 11.3992 10.6723 10.182 12.1566 12.3983 11.5555 5.6195 4.9293 3.8469 3.8469 2.2269 2.2269 5.2269 6.8258 6.8258 5.2058 5.2058 8.3258 6.8469 6.8469 1.0739 0.2269 0 8.2058 9.5158 10.1358 9.5158 4.0527 3.2058 2.9789 3 3 8 8 8 8 8 8 8 8 8 8 8 8 4 5 14 14 16 17 18 18 22 22 23 24 25 25 11 9 16 17 19 20 19 20 23 24 26 27 26 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07830000000000000000000000000000001830000003060C0000000000000014000001A00000000000F048098023206800004008802A05200000208002020000888010608880C263284311A80302024C01108A80788C8C08FA000000000000000C000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benzene;1,3,3-trimethylnorbornan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethyl-2-bicyclo[2.2.1]heptanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methoxy-4-[(<I>E</I>)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enylbenzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-methoxy-4-[(E)-prop-1-enyl]benzene;1-methoxy-4-prop-2-enyl-benzene;1,3,3-trimethylbicyclo[2.2.1]heptan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-allyl-4-methoxy-benzene;1-methoxy-4-[(E)-prop-1-enyl]benzene;1,3,3-trimethylnorbornan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H16O.2C10H12O/c1-9(2)7-4-5-10(3,6-7)8(9)11;2*1-3-4-9-5-7-10(11-2)8-6-9/h7H,4-6H2,1-3H3;3-8H,1-2H3;3,5-8H,1,4H2,2H3/b;4-3+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OBHSPPLZGYJDIK-ITDJAWRYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.29774513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H40O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C1=CC=C(C=C1)OC.CC1(C2CCC(C2)(C1=O)C)C.COC1=CC=C(C=C1)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.29774513 33 2 0 2 1 1 0 0 3 -1